Class VanDerWaalsForm

java.lang.Object
ffx.potential.nonbonded.VanDerWaalsForm

public class VanDerWaalsForm extends Object
This class contains fields and methods for maintaining details of the van der Waals functional form.
Author:
Michael J. Schnieders
  • Field Details

  • Constructor Details

    • VanDerWaalsForm

      public VanDerWaalsForm(ForceField forceField)
      Constructor for VanDerWaalsForm.
      Parameters:
      forceField - a ForceField object.
  • Method Details

    • getCombinedEps

      public static double getCombinedEps(double ei, double ej, double ri, double rj, VanDerWaalsForm.EPSILON_RULE epsilonRule)
      Get the combined EPS value.
      Parameters:
      ei - The eps value of the first atom.
      ej - The eps value of the second atom.
      ri - The radius of the first atom.
      rj - The radius of the second atom.
      epsilonRule - The epsilon rule to use.
      Returns:
      The combined eps value.
    • getCombinedRadius

      public static double getCombinedRadius(double ri, double rj, VanDerWaalsForm.RADIUS_RULE radiusRule)
      Get the combined radius value.
      Parameters:
      ri - The radius of the first atom.
      rj - The radius of the second atom.
      radiusRule - The radius combining rule to use.
      Returns:
      The combined radius value.
    • getCombinedEps

      public double getCombinedEps(int class1, int class2)
      Return the combined well depth (kcal/mol)
      Parameters:
      class1 - Class for atom 1.
      class2 - Class for atom 2.
      Returns:
      Combined Eps.
    • getCombinedEps14

      public double getCombinedEps14(int class1, int class2)
      Return the combined well depth (kcal/mol) for special 1-4 interactions
      Parameters:
      class1 - Class for atom 1.
      class2 - Class for atom 2.
      Returns:
      Combined Eps.
    • getCombinedInverseRmin

      public double getCombinedInverseRmin(int class1, int class2)
      Return the combined inverse Rmin value (1/Rmin).
      Parameters:
      class1 - Class for atom 1.
      class2 - Class for atom 2.
      Returns:
      Combined inverse Rmin.
    • getCombinedInverseRmin14

      public double getCombinedInverseRmin14(int class1, int class2)
      Return the combined inverse Rmin value (1/Rmin) for special 1-4 interactions.
      Parameters:
      class1 - Class for atom 1.
      class2 - Class for atom 2.
      Returns:
      Combined inverse Rmin.
    • getEps

      public double[] getEps()
      Return the eps value for each class.
      Returns:
      Returns the eps array.
    • getRmin

      public double[] getRmin()
      Return the Rmin value for each class.
      Returns:
      Returns the Rmin array.
    • getScale14

      public double getScale14()
      Getter for the field scale14.
      Returns:
      a double.